CID 16728104

Chembl4102529

Structural Information

Molecular Formula
C14H13F6N3
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2NCCCN)C(F)(F)F
InChI
InChI=1S/C14H13F6N3/c15-13(16,17)9-4-1-3-8-10(22-6-2-5-21)7-11(14(18,19)20)23-12(8)9/h1,3-4,7H,2,5-6,21H2,(H,22,23)
InChIKey
KTPFVBNPESLMSE-UHFFFAOYSA-N
Compound name
N'-[2,8-bis(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.10138 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10866 173.2
[M+Na]+ 360.09060 182.4
[M-H]- 336.09410 168.4
[M+NH4]+ 355.13520 186.1
[M+K]+ 376.06454 176.0
[M+H-H2O]+ 320.09864 160.9
[M+HCOO]- 382.09958 186.2
[M+CH3COO]- 396.11523 215.3
[M+Na-2H]- 358.07605 177.3
[M]+ 337.10083 164.5
[M]- 337.10193 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.